4-(1H-benzimidazol-2-yl)-2-[3-(2-methylpropyl)pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;hydrochloride

C21H20ClN5S — CID 44523976

IUPAC4-(1H-benzimidazol-2-yl)-2-[3-(2-methylpropyl)pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;hydrochloride
SMILESCC(C)Cc1cn(-c2nc(-c3nc4ccccc4[nH]3)cs2)c2ccncc12.Cl
InChIInChI=1S/C21H19N5S.ClH/c1-13(2)9-14-11-26(19-7-8-22-10-15(14)19)21-25-18(12-27-21)20-23-16-5-3-4-6-17(16)24-20;/h3-8,10-13H,9H2,1-2H3,(H,23,24);1H
InChIKeyOCIPCIYOUTVESO-UHFFFAOYSA-N
MW409.95 g/mol
LogP5.65
Rot. Bonds4

About 4-(1H-benzimidazol-2-yl)-2-[3-(2-methylpropyl)pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;hydrochloride

4-(1H-benzimidazol-2-yl)-2-[3-(2-methylpropyl)pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;hydrochloride (PubChem CID 44523976) has the molecular formula C21H20ClN5S and a molecular weight of 409.95 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-2-[3-(2-methylpropyl)pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-2-[3-(2-methylpropyl)pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;hydrochloride
PubChem CID44523976
Molecular FormulaC21H20ClN5S
Molecular Weight409.95 g/mol
Exact Mass409.11
IUPAC Name4-(1H-benzimidazol-2-yl)-2-[3-(2-methylpropyl)pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;hydrochloride
SMILESCC(C)Cc1cn(-c2nc(-c3nc4ccccc4[nH]3)cs2)c2ccncc12.Cl
InChIInChI=1S/C21H19N5S.ClH/c1-13(2)9-14-11-26(19-7-8-22-10-15(14)19)21-25-18(12-27-21)20-23-16-5-3-4-6-17(16)24-20;/h3-8,10-13H,9H2,1-2H3,(H,23,24);1H
InChIKeyOCIPCIYOUTVESO-UHFFFAOYSA-N
XLogP5.65
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.95
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-2-[3-(2-methylpropyl)pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;hydrochloride?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-2-[3-(2-methylpropyl)pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;hydrochloride (CID 44523976) is 4-(1H-benzimidazol-2-yl)-2-[3-(2-methylpropyl)pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;hydrochloride.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-2-[3-(2-methylpropyl)pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;hydrochloride?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-2-[3-(2-methylpropyl)pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;hydrochloride is CC(C)Cc1cn(-c2nc(-c3nc4ccccc4[nH]3)cs2)c2ccncc12.Cl.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-2-[3-(2-methylpropyl)pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;hydrochloride?
The InChIKey is OCIPCIYOUTVESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5S.ClH/c1-13(2)9-14-11-26(19-7-8-22-10-15(14)19)21-25-18(12-27-21)20-23-16-5-3-4-6-17(16)24-20;/h3-8,10-13H,9H2,1-2H3,(H,23,24);1H.
What are the key properties of 4-(1H-benzimidazol-2-yl)-2-[3-(2-methylpropyl)pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;hydrochloride?
4-(1H-benzimidazol-2-yl)-2-[3-(2-methylpropyl)pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;hydrochloride has a molecular weight of 409.95 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-2-[3-(2-methylpropyl)pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;hydrochloride is sourced from PubChem (CID 44523976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).